On the potential of Zn@B38 superatom as a drug delivery vehicle for several anticancer drugs: A DFT study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI:10.1016/j.comptc.2024.115022

Bin Liu , Wen-Lu Wang , Yan-Ni Su , Ya-Ling Ye , Wei-Ming Sun

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Abstract

The interaction between a boron-based Zn@B₃₈ superatom and five drugs, including cisplatin (DDP), 5-fluorouracil (FU), mercaptopurine (MP), hydroxyurea (HU) and nitrogen mustard (CM) have been investigated. The adsorption of these anticancer drugs onto Zn@B₃₈ reduces the energy gap of this superatom. Except for DDP, these drugs exhibit strong covalent interaction with the vertex of Zn@B₃₈ because the lone pair of N/O atom of FU, MP, HU, and CM can fill into the empty atomic orbital of the electron-deficient boron atom of Zn@B₃₈ to form polar covalent bonds, resulting in the charge transfer from drugs to Zn@B₃₈. Hence, the adsorption energies of drug@[Zn@B₃₈] (drug = FU, MP, HU, and CM) are −37.67 to −57.21 kcal/mol, but can be significantly decreased to −8.63–5.48 kcal/mol upon protonation, suggesting that these drugs can be efficiently adsorbed by the Zn@B₃₈ carrier in neutral aqueous solution but are easily released in the acidic tumor microenvironment.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.